6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione

C16H17FN2S — CID 106481794

IUPAC6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1ccc(Cc2nc(=S)cc(C3CCCC3)[nH]2)cc1
InChIInChI=1S/C16H17FN2S/c17-13-7-5-11(6-8-13)9-15-18-14(10-16(20)19-15)12-3-1-2-4-12/h5-8,10,12H,1-4,9H2,(H,18,19,20)
InChIKeyZVJWMDMMFVSGMP-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.53
Rot. Bonds3

About 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione

6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106481794) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106481794
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1ccc(Cc2nc(=S)cc(C3CCCC3)[nH]2)cc1
InChIInChI=1S/C16H17FN2S/c17-13-7-5-11(6-8-13)9-15-18-14(10-16(20)19-15)12-3-1-2-4-12/h5-8,10,12H,1-4,9H2,(H,18,19,20)
InChIKeyZVJWMDMMFVSGMP-UHFFFAOYSA-N
XLogP4.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106481794) is 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione is Fc1ccc(Cc2nc(=S)cc(C3CCCC3)[nH]2)cc1.
What is the InChIKey of 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is ZVJWMDMMFVSGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c17-13-7-5-11(6-8-13)9-15-18-14(10-16(20)19-15)12-3-1-2-4-12/h5-8,10,12H,1-4,9H2,(H,18,19,20).
What are the key properties of 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 288.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).